logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC00052447

 MMsINC code: MMs00489760
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C1NC(=O)N(C=C1C)CC(C)C
InChI:   InChI=1/C9H14N2O2/c1-6(2)4-11-5-7(3)8(12)10-9(11)13/h5-6H,4H2,1-3H3,(H,10,12,13)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-5.06153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.05476  SlogP: 1.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101906  Sterimol/B1: 2.37329  Sterimol/B2: 2.98736  Sterimol/B3: 3.45186
  Sterimol/B4: 5.51438  Sterimol/L: 11.1289 
 
 Surface and Volume Properties
  Accessible surface: 380.527  Positive charged surface: 250.598  Negative charged surface: 129.93  Volume: 177.875
  Hydrophobic surface: 239.38  Hydrophilic surface: 141.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.